bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate

C30H47FN2O4 — CID 121244641

IUPACbis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC(C)C1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC(C)(C(C)C)C3)c(F)c2)CC(C)(C)N1
InChIInChI=1S/C30H47FN2O4/c1-18(2)29(9)16-21(14-27(5,6)32-29)36-25(34)20-11-12-23(24(31)13-20)26(35)37-22-15-28(7,8)33-30(10,17-22)19(3)4/h11-13,18-19,21-22,32-33H,14-17H2,1-10H3
InChIKeyAEILOOOXSFKSFD-UHFFFAOYSA-N
MW518.71 g/mol
LogP6.03
Rot. Bonds6

About bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate

bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate (PubChem CID 121244641) has the molecular formula C30H47FN2O4 and a molecular weight of 518.71 g/mol. Its IUPAC name is bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
PubChem CID121244641
Molecular FormulaC30H47FN2O4
Molecular Weight518.71 g/mol
Exact Mass518.35
IUPAC Namebis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC(C)C1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC(C)(C(C)C)C3)c(F)c2)CC(C)(C)N1
InChIInChI=1S/C30H47FN2O4/c1-18(2)29(9)16-21(14-27(5,6)32-29)36-25(34)20-11-12-23(24(31)13-20)26(35)37-22-15-28(7,8)33-30(10,17-22)19(3)4/h11-13,18-19,21-22,32-33H,14-17H2,1-10H3
InChIKeyAEILOOOXSFKSFD-UHFFFAOYSA-N
XLogP6.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The IUPAC name of bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate (CID 121244641) is bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate is CC(C)C1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC(C)(C(C)C)C3)c(F)c2)CC(C)(C)N1.
What is the InChIKey of bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The InChIKey is AEILOOOXSFKSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FN2O4/c1-18(2)29(9)16-21(14-27(5,6)32-29)36-25(34)20-11-12-23(24(31)13-20)26(35)37-22-15-28(7,8)33-30(10,17-22)19(3)4/h11-13,18-19,21-22,32-33H,14-17H2,1-10H3.
What are the key properties of bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate has a molecular weight of 518.71 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 121244641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).